C700-0629 Screening compound: 4-[(4-chlorophenyl)methyl]-N-[(furan-2-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

C700-0629 Screening compound: 4-[(4-chlorophenyl)methyl]-N-[(furan-2-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
C700-0629 Screening compound: 4-[(4-chlorophenyl)methyl]-N-[(furan-2-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0629
4-[(4-chlorophenyl)methyl]-N-[(furan-2-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C700-0629

Molecular Formula

C21H19ClN2O2S (C21 H19 ClN2 O2 S)

Compound Name

4-[(4-chlorophenyl)methyl]-N-[(furan-2-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

IUPAC name

4-[(4-chlorophenyl)methyl]-N-[(furan-2-yl)methyl]-34-dihydro-2H-14-benzothiazine-6-carboxamide

SMILES

O=C(c(cc1)cc2c1SCCN2Cc(cc1)ccc1Cl)NCc1ccco1

InChI

InChI=1S/C21H19ClN2O2S/c22-17-6-3-15(4-7-17)14-24-9-11-27-20-8-5-16(12-19(20)24)21(25)23-13-18-2-1-10-26-18/h1-8,10,12H,9,11,13-14H2,(H,23,25)

InChI Key

IJFAUVQEXWEQAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14784940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.91

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.739

Distribution Coefficient, logD

4.739

Water Solubility, LogSw

-5.00

Polar Surface Area

34.963

Acid Dissociation Constant (pKa)

13.16

Base Dissociation Constant (pKb)

-1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C700-0629 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C700-0629 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0629?
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What is the minimum amount of C700-0629 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0629
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0629
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C700-0629 available by request